ChemSpider 2D Image | AG2290000 | C10H11ClO3

AG2290000

  • Molecular FormulaC10H11ClO3
  • Average mass214.645 Da
  • Monoisotopic mass214.039673 Da
  • ChemSpider ID16174

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4-Chloro-2-méthylphénoxy)acétate de méthyle [French] [ACD/IUPAC Name]
219-430-7 [EINECS]
2436-73-9 [RN]
ACETIC ACID, ((4-CHLORO-o-TOLYL)OXY)-, METHYL ESTER (8CI)
Acetic acid, [(4-chloro-o-tolyl)oxy]-, methyl ester
Acetic acid, 2-(4-chloro-2-methylphenoxy)-, methyl ester [ACD/Index Name]
AG2290000
MCPA methyl ester
MCPA-methyl
Methyl (4-chloro-2-methylphenoxy)acetate [ACD/IUPAC Name]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1966111 [DBID]
CM4042HZ0O [DBID]
BRN 1966111 [DBID]
UNII:CM4042HZ0O [DBID]
UNII-CM4042HZ0O [DBID]
ZINC00556501 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1529 (estimated with error: 89) NIST Spectra mainlib_119007, replib_362944, replib_157343, replib_232258
      1525 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 160 C; CAS no: 2436739; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      1546 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 2436739; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      1522 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 165 C; CAS no: 2436739; Active phase: DC-200; Data type: Kovats RI; Authors: de Beer, J.; van Peteghem, C.; Heyndrickx, A., Comparative Study of the Gas-Liquid Chromatographic Behaviour of the Pentafluorobenzyl Esters and the Methyl Esters of Ten Chlorophenoxyalkyl Acids, J. Chromatogr., 157, 1978, 97-110.) NIST Spectra nist ri
      1523 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 165 C; CAS no: 2436739; Active phase: DC-200; Data type: Kovats RI; Authors: de Beer, J.; van Peteghem, C.; Heyndrickx, A., Comparative Study of the Gas-Liquid Chromatographic Behaviour of the Pentafluorobenzyl Esters and the Methyl Esters of Ten Chlorophenoxyalkyl Acids, J. Chromatogr., 157, 1978, 97-110.) NIST Spectra nist ri
      2241 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1.8 m; Column type: Packed; Start T: 165 C; CAS no: 2436739; Active phase: FFAP; Data type: Kovats RI; Authors: de Beer, J.; van Peteghem, C.; Heyndrickx, A., Comparative Study of the Gas-Liquid Chromatographic Behaviour of the Pentafluorobenzyl Esters and the Methyl Esters of Ten Chlorophenoxyalkyl Acids, J. Chromatogr., 157, 1978, 97-110.) NIST Spectra nist ri
      2242 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1.8 m; Column type: Packed; Start T: 165 C; CAS no: 2436739; Active phase: FFAP; Data type: Kovats RI; Authors: de Beer, J.; van Peteghem, C.; Heyndrickx, A., Comparative Study of the Gas-Liquid Chromatographic Behaviour of the Pentafluorobenzyl Esters and the Methyl Esters of Ten Chlorophenoxyalkyl Acids, J. Chromatogr., 157, 1978, 97-110.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1541.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; CAS no: 2436739; Active phase: E-301; Substrate: Chromosorb W HMDS (60-80 mesh); Data type: Normal alkane RI; Authors: Chmil, V.D., System of retention indices based on homologous series of chlorophenoxylalkanecarboxylate esters, Zh. Anal. Khim., 34(4), 1979, 615-618, In original 794-798.) NIST Spectra nist ri
      1509.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 2436739; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      1546.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 275 C; End time: 6 min; Start time: 5 min; CAS no: 2436739; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1551.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 100 0C (1 min) ^ 30 0C/min -> 150 0C (1 min) ^ 3 0C/min -> 205 0C ^ 10 0C/min -> 260 0C (23 min); CAS no: 2436739; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Vassilakis, I.; Tsipi, D.; Scoullos, M., Determination of a variety of chemical classes of pesticides in surface and ground waters by off-line solid-phase extraction, gas chromatography with electron-capture and nitrogen-phosphorus detection, and high-performance liquid chromatography with post-column derivatization and fluorescence detection, J. Chromatogr. A, 823, 1998, 49-58.) NIST Spectra nist ri
      1522 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 1 min at 100 0C; 100 - 150 0C at 30 deg/min; 2 min at 150 0C; 150 - 205 0C at 3 deg/min; 205 - 260 0C at 10 deg/min; 25 min hold at 260 0C; CAS no: 2436739; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Butz, S.; Stan, H.-J., Determination of chlorophenoxy and other acidic herbicide residues in ground water by capillary gas chromatography of their alkyl esters formed by rapid derivatization using various chloroformates, J. Chromatogr., 643, 1993, 227-238.) NIST Spectra nist ri
      1525.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 140 - 180 0C at 3 deg/min; 180 - 184 0C at 0.5 deg/min; CAS no: 2436739; Active phase: RTX-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Ngan, F.; Ikesaki, T., Determination of nine acidic herbicides in water and soil by gas chromatography using an electron-capture detector, J. Chromatogr., 537, 1991, 385-395.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 284.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 115.1±22.2 °C
Index of Refraction: 1.515
Molar Refractivity: 53.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.61
ACD/KOC (pH 5.5): 625.67
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.61
ACD/KOC (pH 7.4): 625.67
Polar Surface Area: 36 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 178.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00256  (Modified Grain method)
    Subcooled liquid VP: 0.00573 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  147.4
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  114.78 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-006  atm-m3/mole
   Group Method:   2.74E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.905E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -3.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8237
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5255  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6103  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7346
   Biowin6 (MITI Non-Linear Model):   0.7301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0720
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.764 Pa (0.00573 mm Hg)
  Log Koa (Koawin est  ): 6.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E-006 
       Octanol/air (Koa) model:  8.83E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000142 
       Mackay model           :  0.000314 
       Octanol/air (Koa) model:  7.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8164 E-12 cm3/molecule-sec
      Half-Life =     1.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.075 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  157.4
      Log Koc:  2.197 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.452E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.802  days   
  Kb Half-Life at pH 7:      18.017  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.461 (BCF = 28.9)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      196.9  hours   (8.204 days)
    Half-Life from Model Lake :       2271  hours   (94.61 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.24  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.933           26.2         1000       
   Water     20.3            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.306           8.1e+003     0          
     Persistence Time: 998 hr




                    

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